MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01060634

Type: Neutral
Formula: C₂₀H₁₈ClN₃O₂S

SMILES:

Clc1cc(N2CCN(CC2)C(=O)c2noc-3c2CCc2sccc2-3)ccc1

InChI:

InChI=1/C20H18ClN3O2S/c21-13-2-1-3-14(12-13)23-7-9-24(10-8-23)20(25)18-16-4-5-17-15(6-11-27-17)19(16)26-22-18/h1-3,6,11-12H,4-5,7-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.025 kcal/mol

Physical Properties
Molecular Weight: 399.902 g/mol	logS: -5.24992	SlogP: 4.11744	Reactive groups: 0

Topological Properties
Globularity: 0.0357038	Sterimol/B1: 3.19125	Sterimol/B2: 4.09866	Sterimol/B3: 4.3576
Sterimol/B4: 5.75118	Sterimol/L: 18.8792

Surface and Volume Properties
Accessible surface: 625.571	Positive charged surface: 344.963	Negative charged surface: 280.608	Volume: 350
Hydrophobic surface: 565.028	Hydrophilic surface: 60.543

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.